GENERAL INFO

Title: 000212752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9FN2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.493741851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1419 -0.2571 -2.2001 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6210 -87.3639 -108.9286 14.0768 5.7163 0.3836

JOB |

Energies

Energy Value Units
SCF Done: -858.493767047 Eh
Zero-point correction 0.183830 Eh
Thermal correction to Energy 0.198224 Eh
Thermal correction to Enthalpy 0.199169 Eh
Thermal correction to Gibbs Free Energy 0.139641 Eh
Sum of electronic and zero-point Energies -858.309937 Eh
Sum of electronic and thermal Energies -858.295543 Eh
Sum of electronic and thermal Enthalpies -858.294598 Eh
Sum of electronic and thermal Free Energies -858.354126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0663 1.4632 1.7992 3.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6321 -99.4511 -99.5772 -14.3149 3.5973 -8.4750

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